Geometry & MOs

Info

ID:

433404

PubChem CID:

135173541

Reduced:

N6O7H42C47 (1)

Stoich.:

A6B7C42D47 (1)

Weight, g/mol:

693.269967

ΔHf, kcal/mol:

-82.78

Dipole, Da:

11.39

IP(EA), eV:

 -8.59(-2.01)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

2-(2-hydroxy-6-oxopiperidin-3-yl)-5-[4-[4-[4-(1-oxo-2,3-dihydroinden-5-yl)-3-pyridin-4-ylpyrazol-1-yl]phenyl]piperazin-1-yl]isoindole-1,3-dione

Drug info:

PubChemData

Smile

CCCC(C(=O)NC=O)N1C(=O)C2=C(C1=O)C=C(C=C2)C3=CC(=CC=C3)OCCCCOC4=CC=C(C=C4)N5C=C(C(=N5)C6=CC=NC=C6)C7=CC8=C(C=C7)/C(=N/O)/CC8

DOS

IR

Vibrations